- InChI
- InChI=1S/C12H15BrO2/c1-9(2)7-8-15-12(14)10-5-3-4-6-11(10)13/h3-6,9H,7-8H2,1-2H3
- InChI Key
- XAJNSDQWUNBKAB-UHFFFAOYSA-N
- Formula
- C12H15BrO2
- SMILES
- CC(C)CCOC(=O)c1ccccc1Br
- Molecular Weight1
- 271.15
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.6010 | Relay (... Calculated Property | |
| ΔfG° | -69.10 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -359.94 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 25.04 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 74.88 | kJ/mol | Relay (... Calculated Property |
| IE | 9.01 | eV | Relay (... Calculated Property |
| log10WS | -4.65 | Relay (... Calculated Property | |
| logPoct/wat | 3.652 | Crippen Calculated Property | |
| McVol | 181.120 | ml/mol | McGowan Calculated Property |
| Pc | 2681.86 | kPa | Joback Calculated Property |
| Inp | [1739.00; 1739.00] |
|
|
| Inp | 1739.00 | NIST | |
| Inp | 1739.00 | NIST | |
| Tboil | 570.86 | K | Relay (... Calculated Property |
| Tc | 770.59 | K | Relay (... Calculated Property |
| Tfus | 264.44 | K | Relay (... Calculated Property |
| Vc | 0.642 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [434.41; 505.62] | J/mol×K | [647.63; 870.96] |
|
| Cp,gas | 434.41 | J/mol×K | 647.63 | Joback Calculated Property |
| Cp,gas | 448.45 | J/mol×K | 684.85 | Joback Calculated Property |
| Cp,gas | 461.58 | J/mol×K | 722.07 | Joback Calculated Property |
| Cp,gas | 473.83 | J/mol×K | 759.29 | Joback Calculated Property |
| Cp,gas | 485.23 | J/mol×K | 796.52 | Joback Calculated Property |
| Cp,gas | 495.82 | J/mol×K | 833.74 | Joback Calculated Property |
| Cp,gas | 505.62 | J/mol×K | 870.96 | Joback Calculated Property |
| η | [0.0001596; 0.0015681] | Pa×s | [380.90; 647.63] |
|
| η | 0.0015681 | Pa×s | 380.90 | Joback Calculated Property |
| η | 0.0008781 | Pa×s | 425.36 | Joback Calculated Property |
| η | 0.0005487 | Pa×s | 469.81 | Joback Calculated Property |
| η | 0.0003719 | Pa×s | 514.26 | Joback Calculated Property |
| η | 0.0002682 | Pa×s | 558.72 | Joback Calculated Property |
| η | 0.0002030 | Pa×s | 603.17 | Joback Calculated Property |
| η | 0.0001596 | Pa×s | 647.63 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2-Bromobenzoic acid, 3-methylbutyl ester.
Sources
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